N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide

C28H29ClFN3O2 — CID 146370853

IUPACN-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide
SMILESCOc1cc(F)c(C)cc1-c1cc(CNC2=NCCC2)cc(C(=O)NCc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C28H29ClFN3O2/c1-17-9-19(6-7-24(17)29)15-33-28(34)22-12-20(16-32-27-5-4-8-31-27)11-21(13-22)23-10-18(2)25(30)14-26(23)35-3/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyGPEQTZRNLVAVIJ-UHFFFAOYSA-N
MW494.01 g/mol
LogP5.98
Rot. Bonds7

About N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide

N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide (PubChem CID 146370853) has the molecular formula C28H29ClFN3O2 and a molecular weight of 494.01 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide
PubChem CID146370853
Molecular FormulaC28H29ClFN3O2
Molecular Weight494.01 g/mol
Exact Mass493.19
IUPAC NameN-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide
SMILESCOc1cc(F)c(C)cc1-c1cc(CNC2=NCCC2)cc(C(=O)NCc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C28H29ClFN3O2/c1-17-9-19(6-7-24(17)29)15-33-28(34)22-12-20(16-32-27-5-4-8-31-27)11-21(13-22)23-10-18(2)25(30)14-26(23)35-3/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyGPEQTZRNLVAVIJ-UHFFFAOYSA-N
XLogP5.98
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.01
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
CID 146371019
N-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-methoxy-5-methylphenyl)benzamide
CID 146388353
N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide
CID 146370933
N-[(4-chloro-3-methylphenyl)methyl]-3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-methyl-3-pyridinyl)benzamide
CID 146370928
4-(2-amino-2-oxoethoxy)-3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-methoxybenzamide
CID 18138817
3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide
CID 146370944
N-[(3-fluoro-4-methylphenyl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 34485959
N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508443
3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide
CID 146456239
N-[(3,4-dichlorophenyl)methyl]-3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
CID 159580351
3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
CID 146370787
N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-(2-methoxyphenyl)benzamide
CID 146370941

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide?
The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide (CID 146370853) is N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide is COc1cc(F)c(C)cc1-c1cc(CNC2=NCCC2)cc(C(=O)NCc2ccc(Cl)c(C)c2)c1.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide?
The InChIKey is GPEQTZRNLVAVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O2/c1-17-9-19(6-7-24(17)29)15-33-28(34)22-12-20(16-32-27-5-4-8-31-27)11-21(13-22)23-10-18(2)25(30)14-26(23)35-3/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide?
N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide has a molecular weight of 494.01 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide is sourced from PubChem (CID 146370853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).